3-fluoro-N-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide

C13H11F4N5OS — CID 171334224

IUPAC3-fluoro-N-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1nccs1)C1(F)CCN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C13H11F4N5OS/c14-12(9(23)21-11-19-4-6-24-11)2-5-22(7-12)10-18-3-1-8(20-10)13(15,16)17/h1,3-4,6H,2,5,7H2,(H,19,21,23)
InChIKeyFCANTTZYBUPBMG-UHFFFAOYSA-N
MW361.32 g/mol
LogP2.51
Rot. Bonds3

About 3-fluoro-N-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide

3-fluoro-N-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide (PubChem CID 171334224) has the molecular formula C13H11F4N5OS and a molecular weight of 361.32 g/mol. Its IUPAC name is 3-fluoro-N-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide
PubChem CID171334224
Molecular FormulaC13H11F4N5OS
Molecular Weight361.32 g/mol
Exact Mass361.06
IUPAC Name3-fluoro-N-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1nccs1)C1(F)CCN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C13H11F4N5OS/c14-12(9(23)21-11-19-4-6-24-11)2-5-22(7-12)10-18-3-1-8(20-10)13(15,16)17/h1,3-4,6H,2,5,7H2,(H,19,21,23)
InChIKeyFCANTTZYBUPBMG-UHFFFAOYSA-N
XLogP2.51
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 3-fluoro-N-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide (CID 171334224) is 3-fluoro-N-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 3-fluoro-N-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 3-fluoro-N-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide is O=C(Nc1nccs1)C1(F)CCN(c2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 3-fluoro-N-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is FCANTTZYBUPBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N5OS/c14-12(9(23)21-11-19-4-6-24-11)2-5-22(7-12)10-18-3-1-8(20-10)13(15,16)17/h1,3-4,6H,2,5,7H2,(H,19,21,23).
What are the key properties of 3-fluoro-N-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide?
3-fluoro-N-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 361.32 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(1,3-thiazol-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 171334224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).